CID 44584170

Chembl517149

Structural Information

Molecular Formula
C21H24O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1
InChIKey
SQJLTDFIOMWZDE-QUYVSAIISA-N
Compound name
(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.14203 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14931 198.1
[M+Na]+ 443.13125 203.1
[M-H]- 419.13475 202.6
[M+NH4]+ 438.17585 202.5
[M+K]+ 459.10519 202.3
[M+H-H2O]+ 403.13929 189.5
[M+HCOO]- 465.14023 204.0
[M+CH3COO]- 479.15588 219.4
[M+Na-2H]- 441.11670 196.6
[M]+ 420.14148 196.4
[M]- 420.14258 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.